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{
"id": "jvasp-17307",
"created_at": "2022-09-04T14:38:30.308401Z",
"updated_at": "2022-09-04T14:38:30.308424Z",
"structure_string": "Rh3 Pb2 S2\n1.0\n5.008460 -0.000928 2.826670\n1.650035 4.728853 2.826670\n-0.001308 -0.000928 5.751063\nRh Pb S\n3 2 2\ndirect\n0.500000 -0.000000 0.000000 Rh\n-0.000000 -0.000000 0.500000 Rh\n0.000001 0.500000 -0.000000 Rh\n0.500000 0.499999 0.500000 Pb\n0.000000 0.000000 0.000000 Pb\n0.717372 0.717371 0.717371 S\n0.282629 0.282628 0.282628 S\n",
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{
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"structure_string": "Ni3 Pb2 Se2\n1.0\n4.963026 -0.016815 3.032159\n1.692534 4.665537 3.032159\n-0.024074 -0.016815 5.815929\nNi Pb Se\n3 2 2\ndirect\n0.500000 0.500000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.500001 -0.000001 0.500000 Ni\n0.500001 0.499999 0.500000 Pb\n0.000000 0.000000 0.000000 Pb\n0.779183 0.779181 0.779182 Se\n0.220818 0.220818 0.220818 Se\n",
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"structure_string": "Er2 Cr2 C3\n1.0\n-0.000000 -3.344577 0.000000\n-4.987427 1.672289 1.462235\n-0.028126 0.000000 -5.504733\nEr Cr C\n2 2 3\ndirect\n0.393339 0.786677 0.183608 Er\n0.606662 0.213325 0.816391 Er\n0.155967 0.311934 0.386890 Cr\n0.844035 0.688067 0.613110 Cr\n0.000000 0.000000 0.500000 C\n0.716128 0.432256 0.266683 C\n0.283873 0.567746 0.733316 C\n",
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"elements": [
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"formula_full": "Er2 Cr2 C3",
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{
"id": "jvasp-98053",
"created_at": "2022-09-04T14:36:07.627986Z",
"updated_at": "2022-09-04T14:36:07.627997Z",
"structure_string": "Bi2 Pd3 S2\n1.0\n5.172403 -0.063530 2.497890\n1.541224 4.937856 2.497890\n-0.087503 -0.063530 5.743305\nBi Pd S\n2 3 2\ndirect\n0.000000 0.000000 0.000000 Bi\n0.499999 0.500000 0.500000 Bi\n-0.000001 0.500000 -0.000000 Pd\n0.500000 -0.000000 0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n0.718347 0.718348 0.718348 S\n0.281652 0.281652 0.281652 S\n",
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"volume": 148.9190999165846,
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"formula_full": "Bi2 Pd3 S2",
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"spacegroup": 166
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{
"id": "jvasp-7668",
"created_at": "2022-09-04T14:37:06.371185Z",
"updated_at": "2022-09-04T14:37:06.371196Z",
"structure_string": "Sr3 Al2 Ge2\n1.0\n4.150311 -0.000000 -0.883882\n-0.247337 4.693394 -1.161384\n-0.005292 0.017061 10.161096\nSr Al Ge\n3 2 2\ndirect\n0.815120 0.815150 0.630240 Sr\n0.500000 -0.000000 0.000000 Sr\n0.184880 0.184849 0.369761 Sr\n0.933402 0.433432 0.866805 Al\n0.066598 0.566567 0.133195 Al\n0.358070 0.358159 0.716141 Ge\n0.641929 0.641840 0.283860 Ge\n",
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"formula_full": "Sr3 Al2 Ge2",
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{
"id": "jvasp-112035",
"created_at": "2022-09-04T14:38:41.176693Z",
"updated_at": "2022-09-04T14:38:41.176717Z",
"structure_string": "C6 S4 O4\n1.0\n4.414116 -0.089355 -0.200820\n-0.344800 5.024310 -0.371853\n-0.302712 -0.047335 10.424219\nC S O\n6 4 4\ndirect\n0.669943 0.150463 0.204693 C\n0.669945 0.650464 0.704693 C\n0.159960 0.612603 0.804055 C\n0.159961 0.112605 0.304055 C\n0.369931 0.264249 0.223772 C\n0.369934 0.764247 0.723773 C\n0.250384 0.380097 0.892045 S\n0.250383 0.880100 0.392046 S\n0.722035 0.971397 0.074114 S\n0.722037 0.471397 0.574114 S\n0.303338 0.468002 0.175405 O\n0.303340 0.968000 0.675406 O\n0.872379 0.216352 0.308622 O\n0.872379 0.716348 0.808623 O\n",
"nsites": 14,
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"elements": [
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"density": 1.9044456167695119,
"density_atomic": 0.0607455586678063,
"volume": 230.46952414349374,
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"formula_full": "C6 S4 O4",
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{
"id": "jvasp-10139",
"created_at": "2022-09-04T14:37:08.862386Z",
"updated_at": "2022-09-04T14:37:08.862407Z",
"structure_string": "K4 Cd4 O6\n1.0\n0.000000 6.477876 0.014232\n6.604627 0.000000 0.000000\n0.000000 -3.225012 -6.059620\nK Cd O\n4 4 6\ndirect\n0.847217 0.344140 0.094514 K\n0.847217 0.155861 0.594513 K\n0.152784 0.655861 0.905487 K\n0.152784 0.844140 0.405487 K\n0.341268 0.128913 0.081365 Cd\n0.341268 0.371087 0.581365 Cd\n0.658734 0.871087 0.918636 Cd\n0.658733 0.628914 0.418636 Cd\n0.000000 0.500000 0.500000 O\n0.641451 0.590968 0.740170 O\n0.358550 0.090968 0.759830 O\n0.358550 0.409032 0.259830 O\n0.000000 0.000000 0.000000 O\n0.641451 0.909033 0.240170 O\n",
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"density": 4.501826872636947,
"density_atomic": 0.054064205985233184,
"volume": 258.95136615571283,
"volume_molar": 11.138868407028593,
"formula_full": "K4 Cd4 O6",
"formula_reduced": "K2Cd2O3",
"formula_anonymous": "A2B2C3",
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"spacegroup": 14
},
{
"id": "jvasp-49856",
"created_at": "2022-09-04T14:36:54.243676Z",
"updated_at": "2022-09-04T14:36:54.243712Z",
"structure_string": "K4 Be4 O6\n1.0\n0.000000 4.968961 -0.002447\n7.950325 0.000000 0.000000\n0.000000 -2.727981 -5.656789\nK Be O\n4 4 6\ndirect\n0.216673 0.351025 0.929705 K\n0.216673 0.148976 0.429705 K\n0.783328 0.851025 0.570295 K\n0.783327 0.648976 0.070295 K\n0.304316 0.513117 0.505780 Be\n0.695684 0.013117 0.994221 Be\n0.304316 0.986883 0.005780 Be\n0.695684 0.486883 0.494221 Be\n0.000000 0.500000 0.500000 O\n0.000000 0.000000 0.000000 O\n0.392487 0.939896 0.799384 O\n0.607513 0.439896 0.700617 O\n0.392487 0.560105 0.299383 O\n0.607513 0.060104 0.200617 O\n",
"nsites": 14,
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"volume": 223.52369978887234,
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"formula_full": "K4 Be4 O6",
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{
"id": "jvasp-37489",
"created_at": "2022-09-04T14:38:05.382429Z",
"updated_at": "2022-09-04T14:38:05.382456Z",
"structure_string": "Yb2 Cr2 C3\n1.0\n-3.564649 -0.000964 0.000965\n1.781138 5.078330 0.012824\n-0.002703 -1.496042 -5.288942\nYb Cr C\n2 2 3\ndirect\n0.400463 0.800691 0.185813 Yb\n0.599537 0.199311 0.814189 Yb\n0.157991 0.315907 0.401395 Cr\n0.842009 0.684095 0.598606 Cr\n-0.000000 0.000000 0.500000 C\n0.687157 0.374121 0.293259 C\n0.312843 0.625881 0.706743 C\n",
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{
"id": "jvasp-50673",
"created_at": "2022-09-04T14:36:39.226868Z",
"updated_at": "2022-09-04T14:36:39.226888Z",
"structure_string": "K4 Yb4 O6\n1.0\n0.000000 6.508832 -0.077426\n6.821851 0.000000 0.000000\n0.000000 -2.907668 -5.874435\nYb K O\n4 4 6\ndirect\n0.330005 0.623862 0.560142 Yb\n0.669996 0.123862 0.939860 Yb\n0.330005 0.876138 0.060141 Yb\n0.669996 0.376138 0.439860 Yb\n0.191126 0.343816 0.922310 K\n0.191126 0.156184 0.422309 K\n0.808875 0.843816 0.577692 K\n0.808875 0.656184 0.077692 K\n0.000000 0.500000 0.500000 O\n0.000000 0.000000 0.000000 O\n0.406853 0.899495 0.758285 O\n0.593147 0.399495 0.741717 O\n0.406853 0.600505 0.258284 O\n0.593147 0.100505 0.241717 O\n",
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"formula_full": "K4 Yb4 O6",
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{
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"created_at": "2022-09-04T14:38:14.710380Z",
"updated_at": "2022-09-04T14:38:14.710405Z",
"structure_string": "S6 N4 Cl4\n1.0\n0.000000 5.434283 0.170331\n8.647902 0.000000 0.000000\n0.000000 -1.482107 -6.345107\nS N Cl\n6 4 4\ndirect\n0.675394 0.172166 0.875317 S\n0.117530 0.776843 0.712411 S\n0.152591 0.522998 0.736028 S\n0.324605 0.672166 0.124684 S\n0.847409 0.022998 0.263972 S\n0.882469 0.276844 0.287590 S\n0.247419 0.514122 0.983103 N\n0.254563 0.804189 0.958352 N\n0.745436 0.304190 0.041649 N\n0.752580 0.014122 0.016898 N\n0.499158 0.989468 0.405467 Cl\n0.500841 0.489469 0.594534 Cl\n0.892580 0.647412 0.284300 Cl\n0.107419 0.147412 0.715701 Cl\n",
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{
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"created_at": "2022-09-04T14:37:02.623471Z",
"updated_at": "2022-09-04T14:37:02.623490Z",
"structure_string": "Al2 B2 Ru3\n1.0\n2.942844 0.000000 0.000000\n0.000000 2.989205 -0.520602\n0.000000 0.037643 9.058189\nAl B Ru\n2 2 3\ndirect\n0.499999 0.579214 0.158426 Al\n0.499999 0.420787 0.841574 Al\n0.499999 0.722913 0.445824 B\n0.499999 0.277088 0.554176 B\n0.000000 0.825597 0.651193 Ru\n0.000000 0.000000 0.000000 Ru\n0.000000 0.174404 0.348807 Ru\n",
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}
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}